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Molecules 2009, 14(5), 1869-1888; doi:10.3390/molecules14051869

Modeling the LPS Neutralization Activity of Anti-Endotoxins

1, 1, 1, 1, 1, 2 and 1,*
1 Department of Clinical Microbiology, Faculty of Medical Technology, Mahidol University, Bangkok 10700, Thailand 2 Department of Industrial Engineering, Faculty of Engineering, Mahidol University, Nakhon Pathom 73170, Thailand
* Author to whom correspondence should be addressed.
Received: 6 January 2009 / Revised: 15 May 2009 / Accepted: 19 May 2009 / Published: 20 May 2009
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Bacterial lipopolysaccharides (LPS), also known as endotoxins, are major structural components of the outer membrane of Gram-negative bacteria that serve as a barrier and protective shield between them and their surrounding environment. LPS is considered to be a major virulence factor as it strongly stimulates the secretion of pro-inflammatory cytokines which mediate the host immune response and culminating in septic shock. Quantitative structure-activity relationship studies of the LPS neutralization activities of anti-endotoxins were performed using charge and quantum chemical descriptors. Artificial neural network implementing the back-propagation algorithm was selected for the multivariate analysis. The predicted activities from leave-one-out cross-validation were well correlated with the experimental values as observed from the correlation coefficient and root mean square error of 0.930 and 0.162, respectively. Similarly, the external testing set also yielded good predictivity with correlation coefficient and root mean square error of 0.983 and 0.130. The model holds great potential for the rational design of novel and robust compounds with enhanced neutralization activity.
Keywords: lipopolysaccharide; endotoxin; anti-endotoxin; artificial neural network; QSAR lipopolysaccharide; endotoxin; anti-endotoxin; artificial neural network; QSAR
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Thippakorn, C.; Suksrichavalit, T.; Nantasenamat, C.; Tantimongcolwat, T.; Isarankura-Na-Ayudhya, C.; Naenna, T.; Prachayasittikul, V. Modeling the LPS Neutralization Activity of Anti-Endotoxins. Molecules 2009, 14, 1869-1888.

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